INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

This is what fun looks like for a particular set of theoretical chemists driven to solve extremely difficult problems: ...

If you used every particle in the observable universe to do a full quantum simulation, how big would that simulation be? At best a large molecule. That’s how insanely information dense the quantum ...